trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H17NO5 — CID 95392124

IUPACtrans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)cc1O
InChIInChI=1S/C15H17NO5/c1-7(17)9-5-4-8(6-10(9)18)16-13(19)11-12(14(20)21)15(11,2)3/h4-6,11-12,18H,1-3H3,(H,16,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyFVILRIFKIMXEHU-RYUDHWBXSA-N
MW291.30 g/mol
LogP1.89
Rot. Bonds4

About trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95392124) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95392124
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nametrans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)cc1O
InChIInChI=1S/C15H17NO5/c1-7(17)9-5-4-8(6-10(9)18)16-13(19)11-12(14(20)21)15(11,2)3/h4-6,11-12,18H,1-3H3,(H,16,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyFVILRIFKIMXEHU-RYUDHWBXSA-N
XLogP1.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762736
3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107802901
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95392124) is trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)cc1O.
What is the InChIKey of trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FVILRIFKIMXEHU-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H17NO5/c1-7(17)9-5-4-8(6-10(9)18)16-13(19)11-12(14(20)21)15(11,2)3/h4-6,11-12,18H,1-3H3,(H,16,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95392124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).